1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C29H29FN4O3 — CID 135337441

About 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337441) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 135337441
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C(C)C)nccn23)C1
• InChI: InChI=1S/C29H29FN4O3/c1-5-24(35)33-15-13-20(17-33)29-32-27(28-26(18(2)3)31-14-16-34(28)29)19-9-11-21(12-10-19)37-23-8-6-7-22(36-4)25(23)30/h5-12,14,16,18,20H,1,13,15,17H2,2-4H3
• InChIKey: ZHEQENMKGFCKJG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 68.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337441) is 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C(C)C)nccn23)C1.

What is the InChIKey of 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZHEQENMKGFCKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-5-24(35)33-15-13-20(17-33)29-32-27(28-26(18(2)3)31-14-16-34(28)29)19-9-11-21(12-10-19)37-23-8-6-7-22(36-4)25(23)30/h5-12,14,16,18,20H,1,13,15,17H2,2-4H3.

What are the key properties of 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 500.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).